Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations
This work presents a multiscale theoretical investigation into the potential of quinoxaline
derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe (110), Cu (111), and Al …
derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe (110), Cu (111), and Al …
Synthesis, characterization and computational study of thiourea-based dihydropyrimidine derivatives: A focus on adsorption and reactivity
The compounds in the title are derivatives of thiourea, specifically 4-(4-(dimethylamino)
phenyl)-6-phenyl-3, 4-dihydropyrimidine-2 (1H)-thione (4a), and 4-(4-(dimethylamino) …
phenyl)-6-phenyl-3, 4-dihydropyrimidine-2 (1H)-thione (4a), and 4-(4-(dimethylamino) …
[HTML][HTML] Spectroscopic characteristics, stability, reactivity, and corrosion inhibition of AHPE-dop compounds incorporating (B, Fe, Ga, Ti): A DFT investigation
This study employs density functional theory (DFT) approach with Gaussian-09 W and
Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method)/6–31 (d, p) basis …
Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method)/6–31 (d, p) basis …
Synthesis, Characterization, and Computational Insights Into the Conductive Poly(p-aminophenol)
In this work, poly (p-aminophenol), a conductive polymer, was synthesized via chemical
polymerization from the monomer of p-aminophenol in a basic aqueous medium using …
polymerization from the monomer of p-aminophenol in a basic aqueous medium using …
Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives
In this study, outline the synthesis and spectroscopic characterization of novel 2-imino-
thiazolidin-4-one derivatives. The synthesis process is divided into three main parts. Firstly …
thiazolidin-4-one derivatives. The synthesis process is divided into three main parts. Firstly …
[HTML][HTML] Computational studies of a series of closely related acenaphthopyrazine derivative
The novelty of the study is in the use of quantum computing analysis of acenaphthopyrazine
derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G (d, p) basis set …
derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G (d, p) basis set …
A study on the properties of chloroquine and hydroxychloroquine derivatives as biomass corrosion inhibitors
Since corrosion causes significant economic and environmental damage, sustainable
corrosion inhibitors are essential. This work examined the corrosion prevention properties of …
corrosion inhibitors are essential. This work examined the corrosion prevention properties of …
Comprehensive Computational Analysis of Molecular Properties and Interactions in Bioactive Compounds
This study comprehensively analyzes molecular properties for neutral and protonated forms
of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights …
of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights …
Experimental and computational analysis of poly (4-vinyl pyridine) and polyvinylpyrrolidone as effective corrosion inhibitors for low carbon steel in sulfuric acid
This study investigates the inhibitory effects of poly (4-vinyl pyridine)(P4VP) and
polyvinylpyrrolidone (PVP) on the corrosion of low carbon steel (LCSt) in 1 M H2SO4 …
polyvinylpyrrolidone (PVP) on the corrosion of low carbon steel (LCSt) in 1 M H2SO4 …
The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations
Corrosion poses a significant challenge for metals and alloys, carrying considerable
economic and safety consequences. Various manufacturing processes, including surface …
economic and safety consequences. Various manufacturing processes, including surface …